Data quality metrics extracted from 5i2e.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary and a MXLIMS-compatible JSON representation.

Experimental information for 5I2E at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
SINGLE WAVELENGTH
Source type
_diffrn_source.source
SYNCHROTRON
Source details
_diffrn_source.type
APS BEAMLINE 17-ID
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
17-ID
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2015-12-06
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.000
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
SCALA
Phasing
_software.classification
PHASER
Refinement
_software.classification
PHENIX
General information
Spacegroup name
_symmetry.space_group_name_H-M
C 1 2 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
76.767 46.345 63.932 90.00 94.73 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
1.00000 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 39.639 39.639 1.605
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.600 7.411 1.600
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.043 0.022 0.368
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.052 0.027 0.455
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.028 0.014 0.264
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 93619 953 798
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 29254 316 281
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 15.00 35.40 2.80
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 98.5 97.5 96.9
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 3.2 3.0 2.8
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.999 0.891

Refinement
PDB entry ID
_entry.id
5I2E
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2016-02-08
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
38.3 - 1.600 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1766 / 0.1988
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
3TW2